Molecular dynamics simulation studies on some topics of water molecules on hydrophobic surfaces

Molecular dynamics simulation studies on some topics of water molecules on hydrophobic surfaces 1 corresp first-author E-mail: fanghaiping@sinap.ac.cn, jhu@sjtu.edu.cn E-mail: fanghaiping@sinap.ac.cn, jhu@sjtu.edu.cn fanghaiping@sinap.ac.cn 1 2 corresp E-mail: fanghaiping@sinap.ac.cn, jhu@sjtu.edu.cn E-mail: fanghaiping@sinap.ac.cn, jhu@sjtu.edu.cn fanghaiping@sinap.ac.cn Shanghai Institute of Applied Physics, the Chinese Academy of Sciences, Shanghai 201800, China; Shanghai Institute of Applied Physics, the Chinese Academy of Sciences, Shanghai 201800, China; Bio-X Life Sciences Research Center, College of Life Science and Technology, Shanghai Jiaotong University, Shanghai 200030, China Bio-X Life Sciences Research Center, College of Life Science and Technology, Shanghai Jiaotong University, Shanghai 200030, China Molecular dynamics simulations have been used to study two topics of water molecules on hydrophobic surfaces. Some properties of the nanobubbles with different ingredients and behavior of single water chains in single-walled carbon nanochannels are exploited. Molecular simulations show that the density of the N 2 and H 2 are quite high, which is critical for the stability of the nanobubbles and may have potential applications, such as hydrogen storage, incorporated with recent experimental method to controllably produce hydrogen nanobubbles. The water molecules inside the nanochannel show an unexpected directed motion with long time period, which is indispensable in the future study of the dynamics of biological channels. Molecular dynamics simulation Nanobubble Nanochannel References Ball P . Cellular and Molecular Biology , 2001 , 47 : 717 - 720 . Cellular and Molecular Biology Ashbaugh H S , Pratt L R . Rev. Mod. Phys ., 2006 , 78 : 159 - 178 . Rev. Mod. Phys Parker J L , Caisson P M , Attar P . J. Phys. Chem ., 1994 , 98 : 8468 - 8480 . J. Phys. Chem Ljunggren S , Eriksson J C . Colloids and Surf. A , 1997 , 129/130 : 151 - 155 . Colloids and Surf. A Ishida N , Inoue T , Miyahara M , et al . Langmuir , 2000 , 16 : 6377 - 6380 . Langmuir Lou S T , Ouyang Z Q , Zhang Y , et al . J. Vac. Sci. Technol. B , 2000 , 18 : 2573 - 2575 . J. Vac. Sci. Technol. B Lou S T , Gao J X , Xiao X D , et al . Chin. Phys ., 2001 , 10 : 108 - 110 . Chin. Phys Tyrrell J W G , Attard P . Phys. Rev. Lett ., 2001 , 87 : 176104 . Phys. Rev. Lett Attard P , Moody M P , Tyrrell J W G .. Physica A , 2002 , 314 : 696 - 705 . Physica A Yang J W , Duan J M , Fornasiero D , et al . J. Phys. Chem. B , 2003 , 107 : 6139 - 6147 . J. Phys. Chem. B Attard P . Adv. Colloid Interface Sci . 2003 , 104 : 75 - 91 . Adv. Colloid Interface Sci Zhang X H . Studies of nanobubbles at solid/liquid interface, PhD Thesis . Shanghai Jiaotong University , 2004 . Studies of nanobubbles at solid/liquid interface, PhD Thesis Steitz R , Gutberlet T , Hauss T , et al . Langmuir , 2003 , 19 : 2409 - 2418 . Langmuir Doshi D A , Watkins E B , Israelachvili J N , et al . Proc. Natl. Acad. Sci. USA , 2005 , 102 : 9458 - 9462 . Proc. Natl. Acad. Sci. USA Stevens H , Considine R F , Drummond C. J , et al . Langmuir , 2005 , 21 : 6399 - 6405 . Langmuir Carambassis A , Jonker L C , Attard P , et al . Phys. Rev. Lett ., 1998 , 80 : 5357 - 5360 . Phys. Rev. Lett Nguyen A V , Evans G M , Nalaskowski J , et al . Experimental Thermal and Fluid Science , 2004 , 28 : 387 - 394 . Experimental Thermal and Fluid Science Du Z P , Montoya M P B , Binks B P , et al . Langmuir , 2003 , 19 : 3106 - 3108 . Langmuir Ralston J , Fornasiero D , Mishchuk N . Colloids and Surf. A , 2001 , 192 : 39 - 51 . Colloids and Surf. A Nguyen A V , Nalaskowski J , Miller J D . J. Colloid Interface Sci ., 2003 , 262 : 303 - 306 . J. Colloid Interface Sci Vinogradova O I . Langmuir , 1995 , 11 : 2213 - 2220 . Langmuir Granick S , Zhu Y X , Lee H J . Nature Materials , 2003 , 2 : 221 - 227 . Nature Materials de Gennes P G . Langmuir , 2002 , 18 : 3413 - 3414 . Langmuir Stöckelhuber K W , Radoev B , Wenger A , et al . Langmuir , 2004 , 20 : 164 - 168 . Langmuir Zhou R H , Huang X , Margulis C J , et al . Science , 2004 , 305 : 1605 - 1609 . Science Liu P , Huang X , Zhou R H , et al . Nature , 2005 , 437 : 159 - 162 . Nature ten Wolde P R , Chandler D . Proc. Natl. Acad. Sci. USA , 2002 , 99 : 6539 - 6543 . Proc. Natl. Acad. Sci. USA Ball P . Nature , 2003 , 423 : 25 - 26 . Nature Holmberg M , Kuhle A , Garnæs J , et al . Langmuir , 2003 , 19 : 10510 - 10513 . Langmuir Pashley R M , Rzechowicz M , Pashley L R , et al . J. Phys. Chem. B , 2005 , 109 : 1231 - 1238 . J. Phys. Chem. B Lohse D . Phys. Today , 2003 , 56 : 36 - 39 . Phys. Today Koishi T , Yoo S , Yasuoka K , et al . Phys. Rev. Lett ., 2004 , 93 : 185701 . Phys. Rev. Lett Francesca L , Siegfried H , Francesco Z . J. Am. Chem. Soc ., 2005 , 127 : 8020 . J. Am. Chem. Soc Van der Spoel D , Lindahl E , Hess B , et al . Gromacs-3.2.1 , Department of Biophysical Chemistry, University of Groningen , 2004 ; www.gromacs.org . Gromacs-3.2.1 Rappe A K , Casewit C J , Colwell K S , et al . J. Am. Chem. Soc ., 1992 , 114 : 10024 - 10035 . J. Am. Chem. Soc Berendsen H J C , Postma J P M , van Gunsteren W F , et al . in Intermolecular forces , ed. Pullman B . ( Reidel : Dordrecht, The Netherlands ), 1981 : 331 - 342 . Intermolecular forces Maruyama S , Matsumoto S , Shoji M , et al . Thermal Science and Engineering , 1994 , 2 : 77 . Thermal Science and Engineering http://www.tkb-4u.com/articles/consumables/whatisnitrogen/whatisnitrogen.php . http://www.speclab.com/elements/hydrogen.htm Poling B. E , Prausnitz J M , O’Connell J P . The properties of gases and liquids , McGraw-Hill Professional , 2000 . The properties of gases and liquids Zhang L J , Hu J , Fang H P , et al . Novel method and integrative apparatus of production and storage of hydrogen , China Inventive Patent, Application Number: 200510111758.3 Novel method and integrative apparatus of production and storage of hydrogen Denker B M , Smith B L , Kuhajda F P , et al . Biol. Chem ., 1988 , 263 : 15634 - 15642 . Biol. Chem Preston G M , Agre P . Proc. Natl. Acad. Sci. USA , 1991 , 88 : 11110 - 11114 . Proc. Natl. Acad. Sci. USA Murata K , Mitsuoka K , Hirai T , et al . Nature , 2000 , 407 : 599 - 605 . Nature Zeidel M L , Ambudkar S V , Smith B L , et al . Biochemistry , 1992 , 31 : 7436 - 7440 . Biochemistry de Groot B L , Grubmüller H . Science , 2001 , 294 : 2353 - 2357 . Science Finkelstein A , Water movement through lipid bilayers, pores, and plasma membranes: Theory and reality , Wiley : New York , 1987 . Water movement through lipid bilayers, pores, and plasma membranes: Theory and reality Tajkhorshid E , Nollert P , Jensen M Ø , et al . Science , 2002 , 296 : 525 - 530 . Science Vidossich P , Cascella M , Carloni P . Protein , 2004 , 55 : 924 - 931 . Protein Zhu F Q , Tajkhorshid E , Schulten K . Biophys. J ., 2004 , 86 : 50 - 57 . Biophys. J Anishkin A , Sukharev S . Biophys. J ., 2004 , 86 : 2883 - 2895 . Biophys. J Hummer G , Rasalah J C , Noworyta J P . Nature , 2001 , 414 : 188 - 190 . Nature Beckstein O , Biggin P C , Sansom M S P A . J. Phys. Chem. B , 2001 , 105 : 12902 - 12905 . J. Phys. Chem. B Saparov S M , Pohl P . Proc. Natl. Acad. Sci. USA , 2004 , 101 : 4805 - 4809 . Proc. Natl. Acad. Sci. USA Biggin P C , Sansom M S P . Curr. Biol ., 2003 , 13 : R183 - R185 . Curr. Biol Maibaum L , Chandler D J . Phys. Chem. B , 2003 , 107 ( 5 ): 1189 - 1193 . Phys. Chem. B Beckstein O , Sansom M S P . Proc. Natl. Acad. Sci. USA , 2003 , 100 : 7063 - 7068 . Proc. Natl. Acad. Sci. USA Grubmuller H . Proc. Natl. Acad. Sci. USA , 2003 , 100 : 7421 - 7422 . Proc. Natl. Acad. Sci. USA Wan R. Z , Li J Y , Lu H J , et al . J. Am. Chem. Soc ., 2005 , 127 : 7166 - 7170 . J. Am. Chem. Soc Brenner D W . Phys. Rev. B , 1990 , 42 : 9458 - 9471 . Phys. Rev. B Tersoff J . Phys. Rev. Lett ., 1988 , 61 : 2879 - 2882 . Phys. Rev. Lett Jorgensen W L , Chandrasekhar J , Madura J D , et al . J. Chem. Phys ., 1983 , 79 ( 2 ): 926 - 935 . J. Chem. Phys Van der Spoel D , Lindahl E , Hess B , et al . Gromacs User Manual 3.1.1 , Department of Biophysical Chemistry, University of Groningen , 2002 . Gromacs User Manual 3.1.1 Kosztin I , Schulten K . Phys. Rev. Lett ., 2004 , 93 : 238102 . Phys. Rev. Lett 10.1016/S1001-8042(06)60015-8 O485,O411.3 Partly supported by One-Hundred-Talent Project from the Chinese Academy of Sciences and Shanghai Supercomputer Center of China.. 2006-03-12 2006-04-20 2021-01-19 2006 Nuclear Science and Techniques 02 17